GENERAL INFO

Title: 000136935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -500.911470900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7603 0.0887 1.9434 2.0887

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8473 -65.7017 -78.7155 -0.2653 -6.2959 -0.5629

JOB |

Energies

Energy Value Units
SCF Done: -500.911434598 Eh
Zero-point correction 0.200712 Eh
Thermal correction to Energy 0.209845 Eh
Thermal correction to Enthalpy 0.210789 Eh
Thermal correction to Gibbs Free Energy 0.166846 Eh
Sum of electronic and zero-point Energies -500.710723 Eh
Sum of electronic and thermal Energies -500.701590 Eh
Sum of electronic and thermal Enthalpies -500.700646 Eh
Sum of electronic and thermal Free Energies -500.744589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7866 0.2182 -1.9224 2.0886

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9035 -65.8449 -78.3693 -0.7303 6.2673 1.4586

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